Information card for entry 2219601

Structure parameters

• Chemical name: (2SR,3RS)-Benzyl[4-chloro-1-(4-chlorophenyl)-1-methoxycarbonyl- 2-butyl]ammonium chloride
• Formula: C19 H22 Cl3 N O2
• Calculated formula: C19 H22 Cl3 N O2
• SMILES: ClCC[C@@H]([NH2+]Cc1ccccc1)[C@@H](C(=O)OC)c1ccc(Cl)cc1.[Cl-].ClCC[C@H]([NH2+]Cc1ccccc1)[C@H](C(=O)OC)c1ccc(Cl)cc1.[Cl-]
• Title of publication: (2<i>SR</i>,3<i>RS</i>)-Benzyl[4-chloro-1-(4-chlorophenyl)-1-methoxycarbonyl-2-butyl]ammonium chloride
• Authors of publication: Kaupang, Åsmund; Bolsønes, Marianne; Gamadeku, Thywill; Hansen, Tore; Hennum, Martin Johanson; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o2038
• a: 9.263 ± 0.002 Å
• b: 10.432 ± 0.003 Å
• c: 11.49 ± 0.003 Å
• α: 115.954 ± 0.003°
• β: 93.925 ± 0.003°
• γ: 103.015 ± 0.003°
• Cell volume: 954.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes